[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

C25H28N2O4 — CID 7581407

About [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (PubChem CID 7581407) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
• PubChem CID: 7581407
• Molecular Formula: C25H28N2O4
• Molecular Weight: 420.51 g/mol
• Exact Mass: 420.20
• IUPAC Name: [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
• SMILES: Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1c(C(C)C)cccc1C(C)C
• InChI: InChI=1S/C25H28N2O4/c1-15(2)19-12-9-13-20(16(3)4)24(19)26-21(28)14-30-25(29)22-17(5)31-27-23(22)18-10-7-6-8-11-18/h6-13,15-16H,14H2,1-5H3,(H,26,28)
• InChIKey: UNQNYYGYRBIIGP-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.51
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?

The IUPAC name of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate (CID 7581407) is [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate.

What is the SMILES notation for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?

The canonical SMILES for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2ccccc2)c1C(=O)OCC(=O)Nc1c(C(C)C)cccc1C(C)C.

What is the InChIKey of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?

The InChIKey is UNQNYYGYRBIIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-15(2)19-12-9-13-20(16(3)4)24(19)26-21(28)14-30-25(29)22-17(5)31-27-23(22)18-10-7-6-8-11-18/h6-13,15-16H,14H2,1-5H3,(H,26,28).

What are the key properties of [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate?

[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 7581407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).